PubChemLite - 2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]-n-(2-dimethylaminoethyl)acetamide (C30H37Cl2N7O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)OCC(=O)NCCN(C)C)Cl)Cl

InChI

InChI=1S/C30H37Cl2N7O3S/c1-29(2,3)21-9-11-25(23(32)17-21)39-28(35-36-37-39)43-19-27(41)34-24-10-8-20(16-22(24)31)12-13-30(4,5)42-18-26(40)33-14-15-38(6)7/h8-11,16-17H,14-15,18-19H2,1-7H3,(H,33,40)(H,34,41)

InChIKey

HUJOJBYGTPJIMR-UHFFFAOYSA-N

Compound name

2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]oxy-N-[2-(dimethylamino)ethyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	646.21285	255.9
[M+Na]+	668.19479	260.7
[M-H]-	644.19829	258.0
[M+NH4]+	663.23939	254.4
[M+K]+	684.16873	254.6
[M+H-H2O]+	628.20283	238.9
[M+HCOO]-	690.20377	252.1
[M+CH3COO]-	704.21942	269.2
[M+Na-2H]-	666.18024	250.4
[M]+	645.20502	258.8
[M]-	645.20612	258.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.21285

255.9

[M+Na]+

668.19479

260.7

[M-H]-

644.19829

258.0

[M+NH4]+

663.23939

254.4

[M+K]+

684.16873

254.6

[M+H-H2O]+

628.20283

238.9

[M+HCOO]-

690.20377

252.1

[M+CH3COO]-

704.21942

269.2

[M+Na-2H]-

666.18024

250.4

[M]+

645.20502

258.8

[M]-

645.20612

258.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]-n-(2-dimethylaminoethyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe